N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide

C22H34FN3O5S — CID 54643552

IUPACN-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO
InChIInChI=1S/C22H34FN3O5S/c23-17-4-7-19(8-5-17)32(29,30)24-12-10-18-6-9-20(21(16-27)31-18)25-22(28)11-15-26-13-2-1-3-14-26/h4-5,7-8,18,20-21,24,27H,1-3,6,9-16H2,(H,25,28)/t18-,20-,21-/m0/s1
InChIKeyAIMSDYMBIWUTBJ-JBACZVJFSA-N
MW471.60 g/mol
LogP1.39
Rot. Bonds10

About N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide

N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide (PubChem CID 54643552) has the molecular formula C22H34FN3O5S and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide.

Molecular Properties

Compound NameN-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide
PubChem CID54643552
Molecular FormulaC22H34FN3O5S
Molecular Weight471.60 g/mol
Exact Mass471.22
IUPAC NameN-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide
SMILESO=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO
InChIInChI=1S/C22H34FN3O5S/c23-17-4-7-19(8-5-17)32(29,30)24-12-10-18-6-9-20(21(16-27)31-18)25-22(28)11-15-26-13-2-1-3-14-26/h4-5,7-8,18,20-21,24,27H,1-3,6,9-16H2,(H,25,28)/t18-,20-,21-/m0/s1
InChIKeyAIMSDYMBIWUTBJ-JBACZVJFSA-N
XLogP1.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide?
The IUPAC name of N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide (CID 54643552) is N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide.
What is the SMILES notation for N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide?
The canonical SMILES for N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide is O=C(CCN1CCCCC1)N[C@H]1CC[C@@H](CCNS(=O)(=O)c2ccc(F)cc2)O[C@H]1CO.
What is the InChIKey of N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide?
The InChIKey is AIMSDYMBIWUTBJ-JBACZVJFSA-N. The full InChI is InChI=1S/C22H34FN3O5S/c23-17-4-7-19(8-5-17)32(29,30)24-12-10-18-6-9-20(21(16-27)31-18)25-22(28)11-15-26-13-2-1-3-14-26/h4-5,7-8,18,20-21,24,27H,1-3,6,9-16H2,(H,25,28)/t18-,20-,21-/m0/s1.
What are the key properties of N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide?
N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide has a molecular weight of 471.60 g/mol, XLogP of 1.39, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,6S)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-piperidin-1-ylpropanamide is sourced from PubChem (CID 54643552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).